methyl[(2-methyl-1,3-oxazol-4-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine

• ChemBase编号: 681374
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1c(noc1CN(Cc1nc(oc1)C)C)c1ccccc1
• Canonical SMILES: CN(Cc1onc(n1)c1ccccc1)Cc1coc(n1)C
• InChI: InChI=1S/C15H16N4O2/c1-11-16-13(10-20-11)8-19(2)9-14-17-15(18-21-14)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3
• InChIKey: BOOKYDQWZOTYAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• IUPAC传统名: methyl[(2-methyl-1,3-oxazol-4-yl)methyl][(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]amine
• 别名: N-methyl-1-(2-methyl-1,3-oxazol-4-yl)-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1419134
• LogD (pH = 7.4): 2.3372808
• Log P: 2.3404384
• 摩尔折射率: 89.1954 cm^3
• 极化性: 30.10304 Å^3
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.3
• LOG S: -2.23
• 极化表面积: 68.19 Å^2
• 可自由旋转的化学键: 5